2-cyclobutyl-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 497620
• 分子式: C22H23F3N4OS
• 平均质量: 448.5044296
• 单一同位素质量: 448.15446704
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nc(sc3)C)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C22H23F3N4OS/c1-13-26-18(12-31-13)21(30)28-9-7-16(8-10-28)29-19-6-5-15(22(23,24)25)11-17(19)27-20(29)14-3-2-4-14/h5-6,11-12,14,16H,2-4,7-10H2,1H3
• InChIKey: VBVLGOIUYQMEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclobutyl-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-cyclobutyl-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.632617
• LogD (pH = 7.4): 3.9769473
• Log P: 3.984041
• 摩尔折射率: 111.9497 cm^3
• 极化性: 42.71013 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -7.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3